[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone;hydrochloride

C25H24ClFN2O3 — CID 24737275

IUPAC[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccco1)N1CCCN(Cc2cc3cc(-c4cccc(F)c4)ccc3o2)CC1
InChIInChI=1S/C25H23FN2O3.ClH/c26-21-5-1-4-18(15-21)19-7-8-23-20(14-19)16-22(31-23)17-27-9-3-10-28(12-11-27)25(29)24-6-2-13-30-24;/h1-2,4-8,13-16H,3,9-12,17H2;1H
InChIKeyVLVCFAGYBNJZGD-UHFFFAOYSA-N
MW454.93 g/mol
LogP5.60
Rot. Bonds4

About [4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone;hydrochloride

[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone;hydrochloride (PubChem CID 24737275) has the molecular formula C25H24ClFN2O3 and a molecular weight of 454.93 g/mol. Its IUPAC name is [4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone;hydrochloride
PubChem CID24737275
Molecular FormulaC25H24ClFN2O3
Molecular Weight454.93 g/mol
Exact Mass454.15
IUPAC Name[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccco1)N1CCCN(Cc2cc3cc(-c4cccc(F)c4)ccc3o2)CC1
InChIInChI=1S/C25H23FN2O3.ClH/c26-21-5-1-4-18(15-21)19-7-8-23-20(14-19)16-22(31-23)17-27-9-3-10-28(12-11-27)25(29)24-6-2-13-30-24;/h1-2,4-8,13-16H,3,9-12,17H2;1H
InChIKeyVLVCFAGYBNJZGD-UHFFFAOYSA-N
XLogP5.60
TPSA49.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.93
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(5-chloro-1-benzofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 24737161
N-(3-fluorophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane-1-carboxamide
CID 24737289
furan-2-yl-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]piperazin-1-yl]methanone
CID 24736206
1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-methylsulfonyl-1,4-diazepane
CID 24737280
1-ethyl-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazine
CID 24736185
[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 37399827
3-[[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 24736187
1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 24736188
N-(2-cyanophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazine-1-carboxamide
CID 24736183
3-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-1,4-diazepane-1-carbonyl]benzonitrile;hydrochloride
CID 24737302
1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane
CID 24737285
furan-2-yl-[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 25378232

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone;hydrochloride?
The IUPAC name of [4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone;hydrochloride (CID 24737275) is [4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone;hydrochloride.
What is the SMILES notation for [4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone;hydrochloride?
The canonical SMILES for [4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone;hydrochloride is Cl.O=C(c1ccco1)N1CCCN(Cc2cc3cc(-c4cccc(F)c4)ccc3o2)CC1.
What is the InChIKey of [4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone;hydrochloride?
The InChIKey is VLVCFAGYBNJZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3.ClH/c26-21-5-1-4-18(15-21)19-7-8-23-20(14-19)16-22(31-23)17-27-9-3-10-28(12-11-27)25(29)24-6-2-13-30-24;/h1-2,4-8,13-16H,3,9-12,17H2;1H.
What are the key properties of [4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone;hydrochloride?
[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone;hydrochloride has a molecular weight of 454.93 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone;hydrochloride is sourced from PubChem (CID 24737275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).